Parameters are assumed to be given as a flattened array where the
first matrix has the shape (4, 1, ndim), last matrix has the shape
(4, ndim, 1) and the rest have the shape (4, ndim, ndim), where ndim
is the selected dimension.
Methods, get_occupation_indices, get_matrix_shape, get_matrix_indices,
get_matrix, and decompose_index, have been added to navigate
the different tensors from the flattened parameters. Should a
different parameter structure be used, only these methods should be
changed.
_olp and _olp_deriv have been separated out of the load_cache in
anticipation of usability improvements (Issue #62)
Issues
assign_params and load_cache can be moved to the parent class
get_occupation_indices,get_matrix_shape,get_matrix_indices,get_matrix, anddecompose_index, have been added to navigate the different tensors from the flattened parameters. Should a different parameter structure be used, only these methods should be changed._olpand_olp_derivhave been separated out of theload_cachein anticipation of usability improvements (Issue #62)Issues
assign_paramsandload_cachecan be moved to the parent class